3-hydroxy-1-(2-methoxyethyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 714374
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1Cc2c(OCC1)cccc2)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O4/c1-23-11-10-20-8-4-7-18(22,17(20)21)14-19-9-12-24-16-6-3-2-5-15(16)13-19/h2-3,5-6,22H,4,7-14H2,1H3
• InChIKey: HBZPSOFZCLHKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9058338
• LogD (pH = 7.4): -0.13355136
• Log P: 0.66047335
• 摩尔折射率: 91.3819 cm^3
• 极化性: 35.70313 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.59
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5